ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C30H40FNO3 — CID 169239770

About ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239770) has the molecular formula C30H40FNO3 and a molecular weight of 481.65 g/mol. Its IUPAC name is ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 169239770
• Molecular Formula: C30H40FNO3
• Molecular Weight: 481.65 g/mol
• Exact Mass: 481.30
• IUPAC Name: ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: CC.O=C(O)c1ccc2c(c1)CCCC(CCCO)=C2c1ccc(CC2CN(CCCF)C2)cc1
• InChI: InChI=1S/C28H34FNO3.C2H6/c29-13-3-14-30-18-21(19-30)16-20-7-9-23(10-8-20)27-22(6-2-15-31)4-1-5-24-17-25(28(32)33)11-12-26(24)27;1-2/h7-12,17,21,31H,1-6,13-16,18-19H2,(H,32,33);1-2H3
• InChIKey: BMDFXXSPHOFUQZ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.65
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239770) is ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is CC.O=C(O)c1ccc2c(c1)CCCC(CCCO)=C2c1ccc(CC2CN(CCCF)C2)cc1.

What is the InChIKey of ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is BMDFXXSPHOFUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO3.C2H6/c29-13-3-14-30-18-21(19-30)16-20-7-9-23(10-8-20)27-22(6-2-15-31)4-1-5-24-17-25(28(32)33)11-12-26(24)27;1-2/h7-12,17,21,31H,1-6,13-16,18-19H2,(H,32,33);1-2H3.

What are the key properties of ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 481.65 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-(3-hydroxypropyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).